N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C32H33F3N6O3 — CID 56591359

IUPACN-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C32H33F3N6O3/c1-44-28-4-2-3-25(33)24(28)19-41-18-22(6-8-27(41)31(43)40-15-11-32(34,35)12-16-40)37-30(42)21-5-7-26-23(17-21)29(39-38-26)20-9-13-36-14-10-20/h2-5,7,9-10,13-14,17,22,27H,6,8,11-12,15-16,18-19H2,1H3,(H,37,42)(H,38,39)/t22-,27+/m1/s1
InChIKeyHNGTWDOZZSMDSF-AMGIVPHBSA-N
MW606.65 g/mol
LogP4.79
Rot. Bonds7

About N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 56591359) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID56591359
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC NameN-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C32H33F3N6O3/c1-44-28-4-2-3-25(33)24(28)19-41-18-22(6-8-27(41)31(43)40-15-11-32(34,35)12-16-40)37-30(42)21-5-7-26-23(17-21)29(39-38-26)20-9-13-36-14-10-20/h2-5,7,9-10,13-14,17,22,27H,6,8,11-12,15-16,18-19H2,1H3,(H,37,42)(H,38,39)/t22-,27+/m1/s1
InChIKeyHNGTWDOZZSMDSF-AMGIVPHBSA-N
XLogP4.79
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 56591359) is N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is HNGTWDOZZSMDSF-AMGIVPHBSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-44-28-4-2-3-25(33)24(28)19-41-18-22(6-8-27(41)31(43)40-15-11-32(34,35)12-16-40)37-30(42)21-5-7-26-23(17-21)29(39-38-26)20-9-13-36-14-10-20/h2-5,7,9-10,13-14,17,22,27H,6,8,11-12,15-16,18-19H2,1H3,(H,37,42)(H,38,39)/t22-,27+/m1/s1.
What are the key properties of N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).